Handbook Of Computational Chemistry PDF Download
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Author | : Jerzy Leszczynski |
Publisher | : Springer Science & Business Media |
Total Pages | : 1451 |
Release | : 2012-01-13 |
Genre | : Science |
ISBN | : 9400707118 |
Download Handbook of Computational Chemistry Book in PDF, ePub and Kindle
The role the Handbook of Computational Chemistry is threefold. It is primarily intended to be used as a guide that navigates the user through the plethora of computational methods currently in use; it explains their limitations and advantages; and it provides various examples of their important and varied applications. This reference work is presented in three volumes. Volume I introduces the different methods used in computational chemistry. Basic assumptions common to the majority of computational methods based on molecular, quantum, or statistical mechanics are outlined and special attention is paid to the limits of their applicability. Volume II portrays the applications of computational methods to model systems and discusses in detail molecular structures, the modelling of various properties of molecules and chemical reactions. Both ground and excited states properties are covered in the gas phase as well as in solution. This volume also describes Nanomaterials and covers topics such as clusters, periodic, and nano systems. Special emphasis is placed on the environmental effects of nanostructures. Volume III is devoted to the important class of Biomolecules. Useful models of biological systems considered by computational chemists are provided and RNA, DNA and proteins are discussed in detail. This volume presents examples of calcualtions of their properties and interactions and reveals the role of solvents in biologically important reactions as well as the structure function relationship of various classes of Biomolecules.
Author | : David B. Cook |
Publisher | : Courier Corporation |
Total Pages | : 852 |
Release | : 2005-08-02 |
Genre | : Science |
ISBN | : 0486443078 |
Download Handbook of Computational Quantum Chemistry Book in PDF, ePub and Kindle
This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Topics include the Hartree-Fock method; matrix SCF equations; implementation of the closed-shell case; introduction to molecular integrals; and much more. 1998 edition.
Author | : Tim Clark |
Publisher | : Wiley-Interscience |
Total Pages | : 360 |
Release | : 1985-08-07 |
Genre | : Mathematics |
ISBN | : |
Download A Handbook of Computational Chemistry Book in PDF, ePub and Kindle
Although no training in theoretical chemistry is needed, the book does assume an adequate knowledge of symmetry operations and point groups, which are used throughout.
Author | : Richard Dronskowski |
Publisher | : John Wiley & Sons |
Total Pages | : 300 |
Release | : 2008-01-08 |
Genre | : Science |
ISBN | : 3527612297 |
Download Computational Chemistry of Solid State Materials Book in PDF, ePub and Kindle
This is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this field from the last few years. Written especially for "non"-theoretical readers in a readily comprehensible and implemental style, it includes numerous practical examples of varying degrees of difficulty. Similarly, the use of mathematical equations is reduced to a minimum, focusing only on those important for experimentalists. Backed by many extensive tables containing detailed data for direct use in the calculations, this is the ideal companion for all those wishing to improve their work in solid state research.
Author | : Jay Martin Anderson |
Publisher | : Courier Corporation |
Total Pages | : 177 |
Release | : 2012-12-13 |
Genre | : Science |
ISBN | : 0486151484 |
Download Mathematics for Quantum Chemistry Book in PDF, ePub and Kindle
Introduction to problems of molecular structure and motion covers calculus of orthogonal functions, algebra of vector spaces, and Lagrangian and Hamiltonian formulation of classical mechanics. Answers to problems. 1966 edition.
Author | : Robert Zaleśny |
Publisher | : Springer Science & Business Media |
Total Pages | : 522 |
Release | : 2011-03-21 |
Genre | : Science |
ISBN | : 9048128536 |
Download Linear-Scaling Techniques in Computational Chemistry and Physics Book in PDF, ePub and Kindle
"Linear-Scaling Techniques in Computational Chemistry and Physics" summarizes recent progresses in linear-scaling techniques and their applications in chemistry and physics. In order to meet the needs of a broad community of chemists and physicists, the book focuses on recent advances that extended the scope of possible exploitations of the theory. The first chapter provides an overview of the present state of the linear-scaling methodologies and their applications, outlining hot topics in this field, and pointing to expected developments in the near future. This general introduction is then followed by several review chapters written by experts who substantially contributed to recent developments in this field. The purpose of this book is to review, in a systematic manner, recent developments in linear-scaling methods and their applications in computational chemistry and physics. Great emphasis is put on the theoretical aspects of linear-scaling methods. This book serves as a handbook for theoreticians, who are involved in the development of new efficient computational methods as well as for scientists, who are using the tools of computational chemistry and physics in their research.
Author | : Andrew Davis |
Publisher | : Royal Society of Chemistry |
Total Pages | : 753 |
Release | : 2015-07-07 |
Genre | : Science |
ISBN | : 1782621830 |
Download The Handbook of Medicinal Chemistry Book in PDF, ePub and Kindle
Drug discovery is a constantly developing and expanding area of research. Developed to provide a comprehensive guide, the Handbook of Medicinal Chemistry covers the past, present and future of the entire drug development process. Highlighting the recent successes and failures in drug discovery, the book helps readers to understand the factors governing modern drug discovery from the initial concept through to a marketed medicine. With chapters covering a wide range of topics from drug discovery processes and optimization, development of synthetic routes, pharmaceutical properties and computational biology, the handbook aims to enable medicinal chemists to apply their academic understanding to every aspect of drug discovery. Each chapter includes expert advice to not only provide a rigorous understanding of the principles being discussed, but to provide useful hints and tips gained from within the pharmaceutical industry. This expertise, combined with project case studies, highlighting and discussing all areas of successful projects, make this an essential handbook for all those involved in pharmaceutical development.
Author | : Christopher J. Cramer |
Publisher | : John Wiley & Sons |
Total Pages | : 624 |
Release | : 2013-04-29 |
Genre | : Science |
ISBN | : 1118712277 |
Download Essentials of Computational Chemistry Book in PDF, ePub and Kindle
Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.
Author | : Attila Szabo |
Publisher | : Courier Corporation |
Total Pages | : 480 |
Release | : 2012-06-08 |
Genre | : Science |
ISBN | : 0486134598 |
Download Modern Quantum Chemistry Book in PDF, ePub and Kindle
This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.
Author | : Keli Han |
Publisher | : Royal Society of Chemistry |
Total Pages | : 592 |
Release | : 2014 |
Genre | : Science |
ISBN | : 1849736502 |
Download Reaction Rate Constant Computations Book in PDF, ePub and Kindle
The reaction rate constant plays an essential role a wide range of processes in biology, chemistry and physics. Calculating the reaction rate constant provides considerable understanding to a reaction and this book presents the latest thinking in modern rate computational theory. The editors have more than 30 years' experience in researching the theoretical computation of chemical reaction rate constants by global dynamics and transition state theories and have brought together a global pool of expertise discussing these in a variety of contexts and across all phases. This thorough treatment of the subject provides an essential handbook to students and researchers entering the field and a comprehensive reference to established practitioners across the sciences, providing better tools to determining reaction rate constants.